Coherent dynamics in a butane molecule
D'Alessandro M, Tenenbaum A, Amadei A
PHYSICAL REVIEW E
66 (2): art. no. 020901, Part 1 AUG 2002

FULL TEXT

Abstract:

We have simulated by molecular dynamics a single molecule of butane in a thermal bath at different temperatures. We have found that the collective degrees of freedom of the essential dynamics are endowed with quite different degrees of coherence, and that those subject to the largest fluctuations are also the most coherent, that is, the least chaotic. We suggest that this pattern may be characteristic also of larger molecules. A detailed assessment of the degree of coherence has been obtained by computing in the tangent space the whole set of generalized coherence angles.

KeyWords Plus:

HAMILTONIAN-SYSTEMS, DIFFUSION, MYOGLOBIN, PROTEINS, FREEDOM, ALKANES

Addresses:

Tenenbaum A, Univ Roma La Sapienza, INFM Roma 1, Piazzale Aldo Moro 2, I-00185 Rome, Italy
Univ Roma La Sapienza, INFM Roma 1, I-00185 Rome, Italy
Univ Roma Tor Vergata, Dept Chem S&T, I-00133 Rome, Italy
Univ Roma La Sapienza, Dept Phys, I-00185 Rome, Italy